(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C23H28N4O3 — CID 137474296

IUPAC(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1OCC1CN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C23H28N4O3/c1-26(2)9-3-4-23(29)27-13-16(14-27)15-30-22-11-18(10-21(25)20(22)12-24)17-5-7-19(28)8-6-17/h3-8,10-12,16,24,28H,9,13-15,25H2,1-2H3/b4-3+,24-12+
InChIKeyMZYOYMWLINPBDD-AIDWPQALSA-N
MW408.50 g/mol
LogP2.59
Rot. Bonds8

About (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 137474296) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID137474296
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1OCC1CN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C23H28N4O3/c1-26(2)9-3-4-23(29)27-13-16(14-27)15-30-22-11-18(10-21(25)20(22)12-24)17-5-7-19(28)8-6-17/h3-8,10-12,16,24,28H,9,13-15,25H2,1-2H3/b4-3+,24-12+
InChIKeyMZYOYMWLINPBDD-AIDWPQALSA-N
XLogP2.59
TPSA102.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 137474296) is (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is [H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1OCC1CN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is MZYOYMWLINPBDD-AIDWPQALSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-26(2)9-3-4-23(29)27-13-16(14-27)15-30-22-11-18(10-21(25)20(22)12-24)17-5-7-19(28)8-6-17/h3-8,10-12,16,24,28H,9,13-15,25H2,1-2H3/b4-3+,24-12+.
What are the key properties of (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 408.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenoxy]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 137474296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).